ChemSpider 2D Image | 2-Methoxy-5-Trifluoromethylpyridine | C7H6F3NO

2-Methoxy-5-Trifluoromethylpyridine

  • Molecular FormulaC7H6F3NO
  • Average mass177.124 Da
  • Monoisotopic mass177.040146 Da
  • ChemSpider ID2055678

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

175277-45-9 [RN]
2-Methoxy-5-(trifluormethyl)pyridin [German] [ACD/IUPAC Name]
2-Methoxy-5-(trifluoromethyl)pyridine [ACD/IUPAC Name]
2-Méthoxy-5-(trifluorométhyl)pyridine [French] [ACD/IUPAC Name]
2-Methoxy-5-Trifluoromethylpyridine
Pyridine, 2-methoxy-5-(trifluoromethyl)- [ACD/Index Name]
2-Methoxy-5-(trifluoro)methylpyridine
2-methoxy-5-(trifluoromethyl) pyridine
2-Methoxy-5-trifluoromethyl-pyridine
FS-1131

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AC1MCQ52 [DBID]
ACMC-1BWKZ [DBID]
AGN-PC-0KKWRX [DBID]
BR-33724 [DBID]
CCRIS 4693 [DBID]
MFCD00153203 [DBID]
PubChem9296 [DBID]
PY-7349 [DBID]
SBB055546 [DBID]
TPC-PY093 [DBID]
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 166.6±40.0 °C at 760 mmHg
    Vapour Pressure: 2.3±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 38.6±3.0 kJ/mol
    Flash Point: 54.5±27.3 °C
    Index of Refraction: 1.427
    Molar Refractivity: 36.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 47.85
    ACD/KOC (pH 5.5): 554.70
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 47.85
    ACD/KOC (pH 7.4): 554.72
    Polar Surface Area: 22 Å2
    Polarizability: 14.3±0.5 10-24cm3
    Surface Tension: 25.6±3.0 dyne/cm
    Molar Volume: 140.2±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  165.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  613.5
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4859.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.256E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -2.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1201
   Biowin2 (Non-Linear Model)     :   0.0103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0225  (months      )
   Biowin4 (Primary Survey Model) :   3.3762  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4241
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2893
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  232 Pa (1.74 mm Hg)
  Log Koa (Koawin est  ): 5.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-008 
       Octanol/air (Koa) model:  3.62E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.67E-007 
       Mackay model           :  1.03E-006 
       Octanol/air (Koa) model:  2.9E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6498 E-12 cm3/molecule-sec
      Half-Life =     6.483 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    77.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.51E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  840.5
      Log Koc:  2.925 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.074 (BCF = 11.85)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       24.9  hours   (1.037 days)
    Half-Life from Model Lake :      383.2  hours   (15.97 days)

 Removal In Wastewater Treatment:
    Total removal:               4.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  percent
    Total to Air:                1.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.97            156          1000       
   Water     23.1            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  0.139           1.3e+004     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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